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- ChemComp-D7E: 4-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: D7E
NameName: 4-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide

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Chemical information

Composition
Formula: C18H17ClF3N3O2S / Number of atoms: 45 / Formula weight: 431.86 / Formal charge: 0
Others

5a86

Type: non-polymer / PDB classification: HETAIN / Three letter code: D7E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A86
History
Create componentJul 13, 2015
Initial releaseOct 21, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCn1c(nc2ccc(cc12)C(F)(F)F)[CH](C)N[S](=O)(=O)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6CCn1c2cc(ccc2nc1C(C)NS(=O)(=O)c3ccc(cc3)Cl)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)N[S](=O)(=O)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6CCn1c2cc(ccc2nc1[C@@H](C)NS(=O)(=O)c3ccc(cc3)Cl)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C18H17ClF3N3O2S/c1-3-25-16-10-12(18(20,21)22)4-9-15(16)23-17(25)11(2)24-28(26,27)14-7-5-13(19)6-8-14/h4-11,24H,3H2,1-2H3/t11-/m1/s1

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InChIKey

InChI 1.03GZEBDYPIIBQKLB-LLVKDONJSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.64-chloranyl-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-5a86:
Structure of pregnane X receptor in complex with a Sphingosine 1- Phosphate Receptor 1 Antagonist

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